3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine

C13H20ClFN2 — CID 114750815

IUPAC3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H20ClFN2/c1-10(6-7-17(2)3)16-9-11-4-5-12(14)8-13(11)15/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeySFUHWKYIKOGPMO-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.91
Rot. Bonds6

About 3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine

3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine (PubChem CID 114750815) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is 3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
PubChem CID114750815
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC Name3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H20ClFN2/c1-10(6-7-17(2)3)16-9-11-4-5-12(14)8-13(11)15/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeySFUHWKYIKOGPMO-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 81497506
N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 114841421
(2R)-2-N-[(4-chloro-2-fluorophenyl)methyl]propane-1,2-diamine
CID 104868033
3-N-[(5-bromo-2-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 103792822
4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine
CID 103050046
N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 114841774
(1R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 104980004
N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine
CID 114842256
N-[(2,4-difluorophenyl)methyl]pentan-2-amine
CID 43177713
(1S)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104979988
N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 114841425
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine (CID 114750815) is 3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine is CC(CCN(C)C)NCc1ccc(Cl)cc1F.
What is the InChIKey of 3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The InChIKey is SFUHWKYIKOGPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-10(6-7-17(2)3)16-9-11-4-5-12(14)8-13(11)15/h4-5,8,10,16H,6-7,9H2,1-3H3.
What are the key properties of 3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine has a molecular weight of 258.77 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine is sourced from PubChem (CID 114750815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).